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Updated: Sep 13, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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MS25:用于机器学习的材料科学专注的基准数据集 原子间潜力

Tristan Maxson1, Ademola Soyemi1, Xinglong Zhang2,3

  • 1Department of Chemical and Biological Engineering, University of Alabama, Tuscaloosa, Alabama 35487, United States.

Journal of chemical information and modeling
|July 31, 2025
PubMed
概括

本研究介绍了MS25,一个用于机器学习原子间潜力 (MLIP) 的基准数据集. 相当的MLIP在复杂材料上表现出卓越的性能,突出了对物理可观测的明确验证的需要.

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